Compound Detail
CHEMBL203845
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CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1C(=O)CN(S(=O)(=O)c2ccccn2)CC[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL203845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMZYZVWKTJFLSL-AOUJKTHWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
2.76
ALogP
7
HBA
2
HBD
138.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 8.38 | 8.38 | 4.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 1.5 | nM | 8.82 | Inhibition of human cathepsin K | 16509577 |
| Procathepsin L | Ki | = | 4.2 | nM | 8.38 | Inhibition of human cathepsin L | 16509577 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16509577 | 10.1021/jm050915u | Cathepsin K | 2 |
| 16509577 | 10.1021/jm050915u | Cathepsin B | 1 |
| 16509577 | 10.1021/jm050915u | Procathepsin L | 1 |
| 16509577 | 10.1021/jm050915u | Cathepsin L2 | 1 |
| 16509577 | 10.1021/jm050915u | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine